MMsINC Database Search


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MMsINC code: MMs02613764

Type: Neutral
Formula: C₈H₈N₄

SMILES:

n1cnccc1-c1cn(nc1)C

InChI:

InChI=1/C8H8N4/c1-12-5-7(4-11-12)8-2-3-9-6-10-8/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.75 kcal/mol

Physical Properties
Molecular Weight: 160.18 g/mol	logS: -1.01297	SlogP: 1.2363	Reactive groups: 0

Topological Properties
Globularity: 0.0102164	Sterimol/B1: 2.09831	Sterimol/B2: 2.51301	Sterimol/B3: 3.79202
Sterimol/B4: 4.39574	Sterimol/L: 11.7122

Surface and Volume Properties
Accessible surface: 355.152	Positive charged surface: 271.237	Negative charged surface: 83.9154	Volume: 156.375
Hydrophobic surface: 250.107	Hydrophilic surface: 105.045

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.